Compound Detail
CHEMBL4757761
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4757761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYQGRYRHNUHTJF-PDDLMNHVSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
4.96
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.04
IC50 1 meas. best 5.11
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 10.04 | 10.04 | 0.1 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 9.56 | 9.56 | 0.3 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 7.17 | 7.17 | 67.7 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.11 | 5.11 | 7780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | EC50 | = | 0.092 | nM | 10.04 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 0.274 | nM | 9.56 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
| Oxysterols receptor LXR-beta | Ki | = | 67.7 | nM | 7.17 | Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant hum... | 32248003 |
| U-87 MG | IC50 | = | 7780.0 | nM | 5.11 | Antiproliferative activity against human U87 cells overexpressing EGFR variant I... | 32248003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 2 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 2 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Unchecked | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Oxysterols receptor LXR-beta | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine